ID: ALA5275443

Max Phase: Preclinical

Molecular Formula: C39H55N3O5S

Molecular Weight: 677.95

Representations

Canonical SMILES:  COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12

Standard InChI:  InChI=1S/C39H55N3O5S/c1-29-22-23-37(46-4)35(26-29)40-39(43)47-32-27-30-16-13-17-31(28-32)42(30)24-11-9-7-5-6-8-10-12-25-48(44,45)38-21-15-18-33-34(38)19-14-20-36(33)41(2)3/h14-15,18-23,26,30-32H,5-13,16-17,24-25,27-28H2,1-4H3,(H,40,43)

Standard InChI Key:  NFAICZMVPYUPBT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 677.95

Molecular Weight (Monoisotopic): 677.3862

AlogP: 8.75

#Rotatable Bonds: 16

Polar Surface Area: 88.18

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.27

CX Basic pKa: 8.73

CX LogP: 8.32

CX LogD: 6.97

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.78

References

1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C..  (2023)  Development of Fluorescent 4-[4-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques.,  66  (6): [PMID:36919956] [10.1021/acs.jmedchem.2c01227]

Source

Source(1):

• Scientific Literature